Computational Foundations of Integrated Nanotransport Systems

化学和生物过程的大规模自动化是工程和科学领域的一个新兴研究领域。集成纳米传输系统是包含大规模集成通道网络的微型芯片。集成的纳米传输系统不仅有可能使化学和生物处理发生革命性的变化，而且还会影响其他应用领域，如存储和存储、传感、纳米制造和仿生。在化学和生物处理领域，与传统系统相比，集成纳米传输系统具有吸引力，因为它们需要减少样品和试剂的消耗，并且可以提供更短的分析时间，更高的灵敏度，以及允许原位和实时分析和一次性使用的便携性。目前，集成的纳米传输系统是采用试错式实验方法设计的。通过理论和计算建模，可以极大地改善纳米传输系统的设计过程和对基本问题的正确理解。本研究的目的是建立计算基础和开发计算设计工具，以加速集成纳米传输系统的设计。具体地说，这项研究的目的是：(I)开发使用分层物理模型(例如量子力学模型、原子模型和经典模型)的计算工具，以了解管理单个纳米通道中流体和离子传输的基本问题；(Ii)使用作为本研究一部分开发的计算工具来开发仿生通道设计；(Iii)从详细的单通道分析以及从描述纳米传输的理论模型的适当简化中提取紧凑的、电路或降阶模型；(Iv)使用电路模型开发系统级仿真工具，用于分析大型通道阵列和集成系统。系统级设计工具将用于设计用于化学和生物分析以及其他有趣应用的集成纳米传输系统。这项拟议的研究处于几个工程和科学学科的十字路口。因此，集成纳米传输系统的计算设计工具的开发将影响几个学科和应用领域。该项目的主要努力将导致对纳米运输系统高度跨学科领域的研究生进行教育。作为该项目的一部分，计划开展的其他教育活动包括对本科生进行培训，并将该项目的研究成果纳入UIUC提供的暑期学校。

Large scale automation of chemical and biological processing is an emerging area of research in engineering and science. Integrated nanotransport systems are miniaturized chips containing large-scale integrated network of channels. Integrated nanotransport systems have the potential to not only revolutionize chemical and biological processing but also impact other application areas such as memory and storage, sensing, nanomanufacturing, and biomimetics. In the area of chemical and biological processing, integrated nanotransport systems, compared to conventional systems, are attractive as they require reduced consumption of samples and reagents and can provide much shorter analysis times, greater sensitivity, and portability that allows in situ and real-time analysis and disposability. Currently, integrated nanotransport systems are designed using a trial-and-error experimental approach. The design process and a proper understanding of the fundamental issues in nanotransport systems can be greatly improved with insight from theory and computational modeling.The objective of this research is to establish the computational foundations and to develop computational design tools to accelerate the design of integrated nanotransport systems. Specifically, the aims of this research are to (i) develop computational tools employing hierarchical physical models (e.g. quantum-mechanical, atomistic and classical models) to understand fundamental issues governing fluid and ion transport through a single nanochannel; (ii) develop bio-inspired channel designs using the computational tools developed as part of this research; (iii) extract compact, circuit or reduced-order models from detailed single channel analysis as well as from appropriate simplifications of the theoretical models describing nanotransport; (iv) use the circuit models to develop system level simulation tools for analysis of large arrays of channels and integrated systems. The system level design tools will be used to design integrated nanotransport systems for chemical and biological analysis and other interesting applications. The proposed research is at the cross-roads of several engineering and science disciplines. As a result, the development of computational design tools for integrated nanotransport systems will impact several disciplines and application areas. The main efforts of this project will result in the education of graduate students in the highly interdisciplinary area of nanotransport systems. Other educational activities planned as part of this project include the training of undergraduate students and incorporation of research results from this project into summer schools offered at UIUC.